N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

C21H15F3N2O2S — CID 2490363

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)sc2c1
InChIInChI=1S/C21H15F3N2O2S/c1-11-8-12(2)18-17(9-11)29-20(25-18)26-19(27)16-7-6-15(28-16)13-4-3-5-14(10-13)21(22,23)24/h3-10H,1-2H3,(H,25,26,27)
InChIKeyAPVACRVBMGWARO-UHFFFAOYSA-N
MW416.42 g/mol
LogP6.44
Rot. Bonds3

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 2490363) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID2490363
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)sc2c1
InChIInChI=1S/C21H15F3N2O2S/c1-11-8-12(2)18-17(9-11)29-20(25-18)26-19(27)16-7-6-15(28-16)13-4-3-5-14(10-13)21(22,23)24/h3-10H,1-2H3,(H,25,26,27)
InChIKeyAPVACRVBMGWARO-UHFFFAOYSA-N
XLogP6.44
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 2490363) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is Cc1cc(C)c2nc(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is APVACRVBMGWARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-11-8-12(2)18-17(9-11)29-20(25-18)26-19(27)16-7-6-15(28-16)13-4-3-5-14(10-13)21(22,23)24/h3-10H,1-2H3,(H,25,26,27).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 416.42 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 2490363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).